17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C72H48N2O2S — CID 153299524

About 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 153299524) has the molecular formula C72H48N2O2S and a molecular weight of 1005.25 g/mol. Its IUPAC name is 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 153299524
• Molecular Formula: C72H48N2O2S
• Molecular Weight: 1005.25 g/mol
• Exact Mass: 1004.34
• IUPAC Name: 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1
• InChI: InChI=1S/C72H48N2O2S/c1-3-5-37-75-59-29-21-51-39-57(23-19-53(51)41-59)71(65-17-11-35-73-69(65)63-43-47-13-7-9-15-49(47)45-67(63)71)55-25-31-61(32-26-55)77-62-33-27-56(28-34-62)72(58-24-20-54-42-60(76-38-6-4-2)30-22-52(54)40-58)66-18-12-36-74-70(66)64-44-48-14-8-10-16-50(48)46-68(64)72/h7-36,39-46H,37-38H2,1-2H3
• InChIKey: SPCUKDAIENALJO-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.25
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 153299524) is 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1.

What is the InChIKey of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is SPCUKDAIENALJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N2O2S/c1-3-5-37-75-59-29-21-51-39-57(23-19-53(51)41-59)71(65-17-11-35-73-69(65)63-43-47-13-7-9-15-49(47)45-67(63)71)55-25-31-61(32-26-55)77-62-33-27-56(28-34-62)72(58-24-20-54-42-60(76-38-6-4-2)30-22-52(54)40-58)66-18-12-36-74-70(66)64-44-48-14-8-10-16-50(48)46-68(64)72/h7-36,39-46H,37-38H2,1-2H3.

What are the key properties of 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 1005.25 g/mol, XLogP of 16.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-but-2-ynoxynaphthalen-2-yl)-17-[4-[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]sulfanylphenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 153299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).